Geometry & MOs

Info

ID:	176749
PubChem CID:	76093274
Reduced:	S2N5O11H27C29 (1)
Stoich.:	A2B5C11D27E29 (1)
Weight, g/mol:	522.355965
ΔH_f, kcal/mol:	-322.8
Dipole, Da:	7.19
IP(EA), eV:	-8.52(-1.74)
Spin(S_z, S²):	None, None
Charge, e:	1

Chem-info

IUPAC name:

2-[(1,2-dihydroxy-4-oxohenicos-12-en-3-yl)oxy-hydroxyphosphoryl]oxyethyl-trimethylazanium

Drug info:

PubChemData

Smile

CC1=NN=C(O1)C(=S)C2=C(N3C(C(C3=O)NC(=O)C(C4=CC=C(C=C4)O)NC(=O)C5=COC6CC(C(CC6C5=O)O)O)SC2)C(=O)O

DOS

IR

Vibrations